Tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate

Base Information

• Chemical Name: Tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate
• CAS No.: 872983-77-2
• Molecular Formula: C13H14ClNO4S
• Molecular Weight: 315.77300
• European Community (EC) Number: 844-837-7
• DSSTox Substance ID: DTXSID80701785
• Wikidata: Q72459501
• Mol file: 872983-77-2.mol

Synonyms:TERT-BUTYL 2-(CHLOROSULFONYL)-1H-INDOLE-1-CARBOXYLATE;872983-77-2;tert-butyl 2-chlorosulfonylindole-1-carboxylate;SCHEMBL2112585;DTXSID80701785;SMXOBRJVBAHYLK-UHFFFAOYSA-N;AKOS015995488;CS-0244463;EN300-278458;2-chlorosulfonyl-indole-1-carboxylic acid tert-butyl ester;TERT-BUTYL2-(CHLOROSULFONYL)-1H-INDOLE-1-CARBOXYLATE

Chemical Property of Tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate

Chemical Property:

• PSA: 73.75000
• Density: 1.36
• LogP: 4.43280
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 315.0332068
• Heavy Atom Count: 20
• Complexity: 480

Purity/Quality:

99% ^*data from raw suppliers

TERT-BUTYL-2-(CHLOROSULFONYL)-1H-INDOLE-1-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1S(=O)(=O)Cl

Technology Process of Tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate

There total 2 articles about Tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 27.0%

indole-1-carboxylic acid tert-butyl ester (75400-67-8) → 2-chlorosulfonyl-indole-1-carboxylic acid tert-butyl ester (872983-77-2)

Guidance literature:

indole-1-carboxylic acid tert-butyl ester; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.416667h;

With sulfur dioxide; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 2.5h;

With sulfuryl dichloride; In tetrahydrofuran; hexane; at 20 ℃; Further stages.;

DOI:10.1021/jm060590x

Reference yield:

C13H14ClNO2Zn → 2-chlorosulfonyl-indole-1-carboxylic acid tert-butyl ester (872983-77-2)

Guidance literature:

With 2,4,6-trichlorophenyl chlorosulfate; In tetrahydrofuran; 2-methyltetrahydrofuran; hexane; at -78 - 20 ℃; for 14.5h; Inert atmosphere;

DOI:10.1021/acs.orglett.5b01540

Reference yield: 64.0%

2-chlorosulfonyl-indole-1-carboxylic acid tert-butyl ester (872983-77-2) + 2-carbomethoxyaniline (134-20-3) → 2-(2-methoxycarbonyl-phenylsulfamoyl)-indole-1-carboxylic acid tert-butyl ester

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃; for 72h;

DOI:10.1021/jm060590x

upstream raw materials:

indole-1-carboxylic acid tert-butyl ester

Downstream raw materials:

2-(4-pyridin-4-yl-phenylsulfamoyl)-indole-1-carboxylic acid tert-butyl ester

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